5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide

C29H50N2O6 — CID 91029431

About 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide (PubChem CID 91029431) has the molecular formula C29H50N2O6 and a molecular weight of 522.73 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide.

Molecular Properties

• Compound Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide
• PubChem CID: 91029431
• Molecular Formula: C29H50N2O6
• Molecular Weight: 522.73 g/mol
• Exact Mass: 522.37
• IUPAC Name: 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide
• SMILES: COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)N[C@@H]2CCOC2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C29H50N2O6/c1-19(2)22(14-21-8-9-27(35-6)28(15-21)37-12-7-11-34-5)16-25(30)26(32)17-24(20(3)4)29(33)31-23-10-13-36-18-23/h8-9,15,19-20,22-26,32H,7,10-14,16-18,30H2,1-6H3,(H,31,33)/t22?,23-,24?,25?,26?/m1/s1
• InChIKey: YNEZURWYWJIGQJ-IFESPJMPSA-N
• XLogP: 3.57
• TPSA: 112.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.73
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide?

The IUPAC name of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide (CID 91029431) is 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide.

What is the SMILES notation for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide?

The canonical SMILES for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide is COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)N[C@@H]2CCOC2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide?

The InChIKey is YNEZURWYWJIGQJ-IFESPJMPSA-N. The full InChI is InChI=1S/C29H50N2O6/c1-19(2)22(14-21-8-9-27(35-6)28(15-21)37-12-7-11-34-5)16-25(30)26(32)17-24(20(3)4)29(33)31-23-10-13-36-18-23/h8-9,15,19-20,22-26,32H,7,10-14,16-18,30H2,1-6H3,(H,31,33)/t22?,23-,24?,25?,26?/m1/s1.

What are the key properties of 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide?

5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide has a molecular weight of 522.73 g/mol, XLogP of 3.57, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-N-[(3R)-oxolan-3-yl]-2-propan-2-ylnonanamide is sourced from PubChem (CID 91029431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).